5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one

C26H27N5O3 — CID 66959441

IUPAC5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NC[C@@H](O)c3ccccc3)c2c1=O
InChIInChI=1S/C26H27N5O3/c1-30-17-28-22-15-21(18-7-9-20(10-8-18)31-11-13-34-14-12-31)29-25(24(22)26(30)33)27-16-23(32)19-5-3-2-4-6-19/h2-10,15,17,23,32H,11-14,16H2,1H3,(H,27,29)/t23-/m1/s1
InChIKeyTUWBSMUUDLPODV-HSZRJFAPSA-N
MW457.53 g/mol
LogP2.98
Rot. Bonds6

About 5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one

5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959441) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959441
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NC[C@@H](O)c3ccccc3)c2c1=O
InChIInChI=1S/C26H27N5O3/c1-30-17-28-22-15-21(18-7-9-20(10-8-18)31-11-13-34-14-12-31)29-25(24(22)26(30)33)27-16-23(32)19-5-3-2-4-6-19/h2-10,15,17,23,32H,11-14,16H2,1H3,(H,27,29)/t23-/m1/s1
InChIKeyTUWBSMUUDLPODV-HSZRJFAPSA-N
XLogP2.98
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (CID 66959441) is 5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NC[C@@H](O)c3ccccc3)c2c1=O.
What is the InChIKey of 5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is TUWBSMUUDLPODV-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-30-17-28-22-15-21(18-7-9-20(10-8-18)31-11-13-34-14-12-31)29-25(24(22)26(30)33)27-16-23(32)19-5-3-2-4-6-19/h2-10,15,17,23,32H,11-14,16H2,1H3,(H,27,29)/t23-/m1/s1.
What are the key properties of 5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 457.53 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).